N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C54H64F8N10O7 — CID 166470870

About N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 166470870) has the molecular formula C54H64F8N10O7 and a molecular weight of 1117.15 g/mol. Its IUPAC name is N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 166470870
• Molecular Formula: C54H64F8N10O7
• Molecular Weight: 1117.15 g/mol
• Exact Mass: 1116.48
• IUPAC Name: N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cc1cc(NC(=O)[C@@H](NC(=O)c2nonc2C)C(C2CC2)C2CC2CC(C)n2nccc2C(=O)NC(C(=O)Nc2cc(C)c(C(C)C(=O)N(C)CC(F)(F)F)cc2F)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C54H64F8N10O7/c1-24-16-39(37(55)20-34(24)27(4)47(73)63-22-53(57,58)59)66-51(77)46(68-49(75)44-29(6)69-79-70-44)43(32-12-13-32)36-19-33(36)18-26(3)72-41(14-15-64-72)48(74)67-45(42(30-8-9-30)31-10-11-31)50(76)65-40-17-25(2)35(21-38(40)56)28(5)52(78)71(7)23-54(60,61)62/h14-17,20-21,26-28,30-33,36,42-43,45-46H,8-13,18-19,22-23H2,1-7H3,(H,63,73)(H,65,76)(H,66,77)(H,67,74)(H,68,75)/t26?,27?,28?,33?,36?,43?,45?,46-/m0/s1
• InChIKey: GCTFSFDMPMBXBO-BKSFYXMASA-N
• XLogP: 8.60
• TPSA: 222.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.15
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 166470870) is N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1cc(NC(=O)[C@@H](NC(=O)c2nonc2C)C(C2CC2)C2CC2CC(C)n2nccc2C(=O)NC(C(=O)Nc2cc(C)c(C(C)C(=O)N(C)CC(F)(F)F)cc2F)C(C2CC2)C2CC2)c(F)cc1C(C)C(=O)NCC(F)(F)F.

What is the InChIKey of N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is GCTFSFDMPMBXBO-BKSFYXMASA-N. The full InChI is InChI=1S/C54H64F8N10O7/c1-24-16-39(37(55)20-34(24)27(4)47(73)63-22-53(57,58)59)66-51(77)46(68-49(75)44-29(6)69-79-70-44)43(32-12-13-32)36-19-33(36)18-26(3)72-41(14-15-64-72)48(74)67-45(42(30-8-9-30)31-10-11-31)50(76)65-40-17-25(2)35(21-38(40)56)28(5)52(78)71(7)23-54(60,61)62/h14-17,20-21,26-28,30-33,36,42-43,45-46H,8-13,18-19,22-23H2,1-7H3,(H,63,73)(H,65,76)(H,66,77)(H,67,74)(H,68,75)/t26?,27?,28?,33?,36?,43?,45?,46-/m0/s1.

What are the key properties of N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 1117.15 g/mol, XLogP of 8.60, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-cyclopropyl-1-[2-[2-[5-[[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-methyl-4-[1-[methyl(2,2,2-trifluoroethyl)amino]-1-oxopropan-2-yl]anilino]-3-oxopropan-2-yl]carbamoyl]pyrazol-1-yl]propyl]cyclopropyl]-3-[2-fluoro-5-methyl-4-[1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 166470870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).